4-Ethylbenzoic acid
Showing entry for 4-Ethylbenzoic acid
Identification
- PhytoHub ID
- PHUB001132
- Name
- 4-Ethylbenzoic acid
- Systematic Name
- 4-Ethylbenzoic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 4-ethylbenzoic acid
- InChI Key
- ZQVKTHRQIXSMGY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
- SMILES
CCC1=CC=C(C=C1)C(O)=O
- Structure
Structure for 4-Ethylbenzoic acid
Calculated Properties
- Solubility (ALOGPS)
- 7.32e-01 g/l
- LogS (ALOGPS)
- -2.31
- LogP (ALOGPS)
- 2.77
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 37.3
- Refractivity
- 42.9564
- Polarizability
- 16.132197001728564
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.249424669368699
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 90074
- PubChem
- 12086
- Chemistry Dashboard
- DTXSID3073212
- Phenol-Explorer
- 1061
- FooDB (Compounds)
- FDB022844
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Quercetin | American cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Apple | Fruit, Pomes | Publications | Show | |
| Quercetin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Black tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Blackberry | Fruit, Berries | Publications | Show | |
| Quercetin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Quercetin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Quercetin | European cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Green tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Quercetin | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Parsnip | Vegetables, Root vegetables | Publications | Show | |
| Quercetin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Quercetin | 4-Ethylbenzoic acid | human | plasma, urine | Not Available | Not Available | Not Available | C9H10O2 | 150.068079562 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available